PY Chew, A Reinhardt - The Journal of Chemical Physics, 2023 - pubs.aip.org
Understanding the thermodynamic stability and metastability of materials can help us to, for example, gauge whether crystalline polymorphs in pharmaceutical formulations are likely to …
Because of the importance of multiphase flows in a wide variety of industries, including power, petroleum, and numerous processing industries, an understanding of the behavior …
Nucleation is the initial step of every first-order phase transition, and most phase transitions encountered both in everyday life and industrial processes are of the first-order. Using an …
We present a local order parameter based on the standard Steinhardt–Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of …
MP Anisimov - Russian chemical reviews, 2003 - pubs.rsc.org
Various theoretical and experimental methods for studying nucleation are considered. Since theoretical methods have fundamental limitations, information is gained from experimental …
IJ Ford - Proceedings of the Institution of Mechanical …, 2004 - journals.sagepub.com
The principles of statistical mechanics have been used to develop a theory of the nucleation of a phase transition, but a number of subtle questions remain and are highlighted in this …
A combination of the aggregation-volume-bias Monte Carlo algorithm and the umbrella sampling technique is applied to investigate homogeneous vapor–liquid nucleation. This …
V Agarwal, B Peters - Advances in Chemical Physics: Volume …, 2014 - Wiley Online Library
This chapter focuses on a frontier for molecular simulation: nucleation of solute precipitates from solution. The chapter refers to simulations of solute precipitate nucleation with a fixed …
S Toxvaerd - The Journal of Chemical Physics, 2001 - pubs.aip.org
Ten independent quenches of a gas of 40 000 Lennard-Jones particles are followed until the systems exhibit droplet growth. The cluster distributions and the kinetics are determined …